Chlorine in PDB 5fbn: Btk Kinase Domain with Inhibitor 1

All present enzymatic activity of Btk Kinase Domain with Inhibitor 1:
2.7.10.2;

The structure of Btk Kinase Domain with Inhibitor 1, PDB code: 5fbn was solved by H.C.A.Raaijmakers, D.Vu-Pham, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	103.05 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	38.262, 71.475, 103.056, 90.00, 90.68, 90.00
R / Rfree (%)	17.9 / 22.6

The structure of Btk Kinase Domain with Inhibitor 1 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Btk Kinase Domain with Inhibitor 1 (pdb code 5fbn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Btk Kinase Domain with Inhibitor 1, PDB code: 5fbn:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Btk Kinase Domain with Inhibitor 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Btk Kinase Domain with Inhibitor 1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl703 b:31.3 occ:1.00 NZ C:LYS417 2.9 25.4 1.0 N C:GLY409 3.2 27.5 1.0 O C:GLY409 3.5 29.8 1.0 O C:VAL416 3.6 19.6 1.0 CE C:LYS417 3.6 24.5 1.0 CB C:GLU407 3.6 27.6 1.0 CA C:GLY409 3.7 28.8 1.0 C C:GLY409 3.8 30.7 1.0 N C:LEU408 3.8 24.4 1.0 CB C:VAL415 3.8 26.2 1.0 CD C:LYS417 3.9 23.8 1.0 CA C:GLU407 4.0 26.5 1.0 C C:GLU407 4.1 25.2 1.0 N C:VAL416 4.2 21.3 1.0 CG1 C:VAL415 4.3 27.6 1.0 OE1 C:GLU407 4.3 31.7 1.0 C C:LEU408 4.4 25.8 1.0 CG C:GLU407 4.4 29.6 1.0 C C:VAL416 4.4 20.3 1.0 CD C:GLU407 4.5 31.0 1.0 CG2 C:VAL415 4.6 26.6 1.0 CA C:VAL415 4.7 24.6 1.0 CA C:LEU408 4.7 24.3 1.0 N C:THR410 4.8 33.0 1.0 C C:VAL415 4.8 23.1 1.0 O C:HOH922 5.0 16.8 1.0

Chlorine binding site 2 out of 2 in the Btk Kinase Domain with Inhibitor 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Btk Kinase Domain with Inhibitor 1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl701 b:22.0 occ:1.00 NE D:ARG618 3.0 19.3 1.0 O D:HOH947 3.1 19.9 1.0 N15 D:5WE704 3.2 21.7 1.0 N15 D:5WE705 3.2 20.5 1.0 NH1 D:ARG618 3.5 22.3 1.0 CZ D:ARG618 3.7 21.2 1.0 O D:HOH857 3.7 29.0 1.0 CB D:ARG618 3.8 16.3 1.0 CD D:ARG618 3.9 18.0 1.0 C4 D:5WE704 4.2 21.6 1.0 C18 D:5WE705 4.2 22.0 1.0 N1 D:5WE704 4.2 22.0 1.0 C17 D:5WE705 4.3 21.8 1.0 CG D:ARG618 4.5 16.8 1.0 C4 D:5WE705 4.5 19.6 1.0 N D:ARG618 5.0 15.3 1.0

J.Liu, D.Guiadeen, A.Krikorian, X.Gao, J.Wang, S.B.Boga, A.B.Alhassan, Y.Yu, H.Vaccaro, S.Liu, C.Yang, H.Wu, A.Cooper, J.De Man, A.Kaptein, K.Maloney, V.Hornak, Y.D.Gao, T.O.Fischmann, H.Raaijmakers, D.Vu-Pham, J.Presland, M.Mansueto, Z.Xu, E.Leccese, J.Zhang-Hoover, I.Knemeyer, C.G.Garlisi, N.Bays, P.Stivers, P.E.Brandish, A.Hicks, R.Kim, J.A.Kozlowski. Discovery of 8-Amino-Imidazo[1,5-A]Pyrazines As Reversible Btk Inhibitors For the Treatment of Rheumatoid Arthritis. Acs Med.Chem.Lett. V. 7 198 2016.
ISSN: ISSN 1948-5875
PubMed: 26985298
DOI: 10.1021/ACSMEDCHEMLETT.5B00463